Elliptone - Compound Card

Elliptone

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Elliptone

Structure
Zoomed Structure
  • Family: Plantae - Leguminosae/Fabaceae
  • Kingdom: Plantae
  • Class: Flavonoid
    • Subclass: Rotenoid
Canonical Smiles COc1cc2c(cc1OC)OC[C@@H]1[C@H]2C(=O)c2c(O1)c1ccoc1cc2
InChI InChI=1S/C20H16O6/c1-22-15-7-12-14(8-16(15)23-2)25-9-17-18(12)19(21)11-3-4-13-10(5-6-24-13)20(11)26-17/h3-8,17-18H,9H2,1-2H3/t17-,18+/m1/s1
InChIKey KPSZGBRARBOMHQ-MSOLQXFVSA-N
Formula C20H16O6
HBA 6
HBD 0
MW 352.34
Rotatable Bonds 2
TPSA 67.13
LogP 3.57
Number Rings 5
Number Aromatic Rings 3
Heavy Atom Count 26
Formal Charge 0
Fraction CSP3 0.25
Exact Mass 352.09
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Millettia duchesnei Leguminosae/Fabaceae Plantae 2708899
2 Millettia duchesnei Leguminosae/Fabaceae Plantae 2708899

Showing of synonyms

  • Ngandeu F, Bezabih M, et al. (2008). Rotenoid derivatives and other constituents of the twigs of Millettia duchesnei De Wild. Planta Med. 2008, 74-PB76. [View]
  • Ngandeu F, Bezabih M, et al. (2008). Rotenoid derivatives and other constituents of the twigs of Millettia duchesnei.. Phytochemistry,2008, 69(1), 258-263. [View] [PubMed]
Pubchem: 160477
Nmrshiftdb2: 60069163

No compound-protein relationship available.

Structure

SMILES: c1coc(c12)ccc3c2OC4C(C3=O)c5c(OC4)cccc5

Level: 0

Mol. Weight: 352.34 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.83
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.690
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-1.75

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.350
Plasma Protein Binding
82.65
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
Substrate
CYP 2C19 Inhibitor
Inhibitor
CYP 2C19 Substrate
Non-Substrate
CYP 2C9 Inhibitor
Non-Inhibitor
CYP 2C9 Substrate
Non-Substrate
CYP 2D6 Inhibitor
Inhibitor
CYP 2D6 Substrate
Non-Substrate
CYP 3A4 Inhibitor
Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
7.970
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
1.530
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.130
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
6.690
Micronucleos
Toxic
NR-AhR
Toxic
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Toxic
NR-PPAR-gamma
Safe
NR-TR
Toxic
T. Pyriformis
-7.080
Rat (Acute)
3.340
Rat (Chronic Oral)
1.890
Fathead Minnow
5.090
Respiratory Disease
Safe
Skin Sensitisation
Safe
SR-ARE
Toxic
SR-ATAD5
Toxic
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Toxic

General Properties

Boiling Point
464.300
Hydration Free Energy
-7.000
Log(D) at pH=7.4
2.730
Log(P)
3.09
Log S
-5.35
Log(Vapor Pressure)
-8.9
Melting Point
202.51
pKa Acid
8.57
pKa Basic
3.32
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Chitinase A Q9AMP1 Q9AMP1_VIBHA Vibrio harveyi 3 0.9596
Mycocyclosin synthase P9WPP7 CP121_MYCTU Mycobacterium tuberculosis 3 0.9141
HTH-type transcriptional regulator TtgR Q9AIU0 TTGR_PSEPT Pseudomonas putida 3 0.9071
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.8981
Thymidylate synthase P00469 TYSY_LACCA Lacticaseibacillus casei 3 0.8895
Serine/threonine-protein kinase 24 Q9Y6E0 STK24_HUMAN Homo sapiens 3 0.8793
Methionine aminopeptidase 2 P50579 MAP2_HUMAN Homo sapiens 3 0.8741
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.8728
Neocarzinostatin P0A3R9 NCZS_STRCZ Streptomyces carzinostaticus 3 0.8676
Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial Q33862 Q33862_ASCSU Ascaris suum 3 0.8647
2,7-dihydroxy-5-methyl-1-naphthoate 7-O-methyltransferase Q84HC8 NCSB1_STRCZ Streptomyces carzinostaticus 3 0.8634
Beta-lactamase Q9L5C8 Q9L5C8_ECOLX Escherichia coli 3 0.8595
Succinate dehydrogenase flavoprotein subunit P0AC41 SDHA_ECOLI Escherichia coli 3 0.8510
Na(+):neurotransmitter symporter (Snf family) O67854 O67854_AQUAE Aquifex aeolicus 3 0.8470
Tetracycline repressor protein class H P51561 TETR8_PASMD Pasteurella multocida 3 0.8469
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Q9Y233 PDE10_HUMAN Homo sapiens 3 0.8452
Serine/threonine-protein kinase 10 O94804 STK10_HUMAN Homo sapiens 3 0.8430
Succinate dehydrogenase flavoprotein subunit P0AC41 SDHA_ECOLI Escherichia coli 3 0.8393
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.8315
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.8167
Activin receptor type-1 Q04771 ACVR1_HUMAN Homo sapiens 3 0.8111
Mycocyclosin synthase P9WPP7 CP121_MYCTU Mycobacterium tuberculosis 3 0.8004
Mitogen-activated protein kinase 14 Q16539 MK14_HUMAN Homo sapiens 4 0.7980
Acetolactate synthase, chloroplastic P17597 ILVB_ARATH Arabidopsis thaliana 3 0.7924
Riboflavin synthase P0AFU8 RISA_ECOLI Escherichia coli 4 0.7918
Aldehyde dehydrogenase, dimeric NADP-preferring P30838 AL3A1_HUMAN Homo sapiens 3 0.7912
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.7896
Stromelysin-1 P08254 MMP3_HUMAN Homo sapiens 3 0.7818
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7814
Tyrosine-protein kinase JAK2 O60674 JAK2_HUMAN Homo sapiens 3 0.7808
Mitogen-activated protein kinase 8 P45983 MK08_HUMAN Homo sapiens 3 0.7774
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7751
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7749
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.7746
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 2 0.7744
Protein S100-A4 P26447 S10A4_HUMAN Homo sapiens 3 0.7743
Acetolactate synthase, chloroplastic P17597 ILVB_ARATH Arabidopsis thaliana 3 0.7737
Vitamin D3 dihydroxylase P18326 CPXE_STRGO Streptomyces griseolus 3 0.7720
Beta-2-microglobulin P61769 B2MG_HUMAN Homo sapiens 3 0.7690
Gag-Pol polyprotein P12497 POL_HV1N5 Human immunodeficiency virus type 1 group M subtype B 3 0.7682
Chalcone--flavanone isomerase 1 P28012 CFI1_MEDSA Medicago sativa 3 0.7668
Aldo-keto reductase family 1 member B1 P15121 ALDR_HUMAN Homo sapiens 3 0.7658
Caspase-6 P55212 CASP6_HUMAN Homo sapiens 3 0.7653
Gag-Pol polyprotein P03367 POL_HV1BR Human immunodeficiency virus type 1 group M subtype B 3 0.7651
Mitogen-activated protein kinase 14 Q16539 MK14_HUMAN Homo sapiens 3 0.7614
Albumin P02768 ALBU_HUMAN Homo sapiens 3 0.7596
cGMP-dependent protein kinase 1 Q13976 KGP1_HUMAN Homo sapiens 3 0.7588
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.7574
IOMT 3 Q06YR3 Q06YR3_MEDTR Medicago truncatula 3 0.7567
Gag-Pol polyprotein P05896 POL_SIVM1 Simian immunodeficiency virus 3 0.7566
Prostaglandin E synthase 2 Q9N0A4 PGES2_MACFA Macaca fascicularis 3 0.7559
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 3 0.7558
Mu-type opioid receptor P42866 OPRM_MOUSE Mus musculus 3 0.7553
Homoserine dehydrogenase P31116 DHOM_YEAST Saccharomyces cerevisiae 3 0.7534
Urokinase-type plasminogen activator P00749 UROK_HUMAN Homo sapiens 3 0.7522
Isoflavone-7-O-methyltransferase 8 O24529 7OMT8_MEDSA Medicago sativa 4 0.7516
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7501
Genome polyprotein O92972 POLG_HCVJ4 Hepatitis C virus genotype 1b 3 0.7500
Aldehyde dehydrogenase, mitochondrial P05091 ALDH2_HUMAN Homo sapiens 4 0.7499
Gag-Pol polyprotein P03367 POL_HV1BR Human immunodeficiency virus type 1 group M subtype B 3 0.7488
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7452
Peroxisome proliferator-activated receptor gamma P37231 PPARG_HUMAN Homo sapiens 4 0.7445
Rhodopsin kinase GRK1 P28327 GRK1_BOVIN Bos taurus 3 0.7423
Gag-Pol polyprotein P12497 POL_HV1N5 Human immunodeficiency virus type 1 group M subtype B 3 0.7417
Matrilysin P09237 MMP7_HUMAN Homo sapiens 3 0.7396
Albumin P02768 ALBU_HUMAN Homo sapiens 3 0.7393
Peroxisome proliferator-activated receptor gamma P37231 PPARG_HUMAN Homo sapiens 2 0.7374
Serine/threonine-protein kinase 24 Q9Y6E0 STK24_HUMAN Homo sapiens 3 0.7360
Bifunctional epoxide hydrolase 2 P34913 HYES_HUMAN Homo sapiens 2 0.7356
Scytalone dehydratase P56221 SCYD_MAGO7 Pyricularia oryzae 3 0.7355
Transthyretin Q9PTT3 Q9PTT3_SPAAU Sparus aurata 3 0.7348
Mitochondrial poly(A) polymerase F1NBW0 F1NBW0_CHICK Gallus gallus 2 0.7330
Vitamin D3 dihydroxylase P18326 CPXE_STRGO Streptomyces griseolus 3 0.7312
Nodulin-13 P93330 NOD13_MEDTR Medicago truncatula 3 0.7301
Lanosterol 14-alpha demethylase A6ZSR0 A6ZSR0_YEAS7 Saccharomyces cerevisiae 3 0.7293
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7287
Tau-tubulin kinase 1 Q5TCY1 TTBK1_HUMAN Homo sapiens 3 0.7279
Methionine aminopeptidase P0AE18 MAP1_ECOLI Escherichia coli 3 0.7278
Enoyl-acyl carrier reductase C6KSZ2 C6KSZ2_PLAF7 Plasmodium falciparum 4 0.7264
Gag-Pol polyprotein P12497 POL_HV1N5 Human immunodeficiency virus type 1 group M subtype B 2 0.7249
Endoplasmin P41148 ENPL_CANLF Canis lupus familiaris 4 0.7241
Polymerase acidic protein C3W5S0 C3W5S0_I09A0 Influenza A virus 2 0.7237
Fibroblast growth factor receptor 1 P11362 FGFR1_HUMAN Homo sapiens 3 0.7231
Serine/threonine-protein kinase pim-1 P11309 PIM1_HUMAN Homo sapiens 3 0.7226
Dipeptidyl peptidase 4 P27487 DPP4_HUMAN Homo sapiens 3 0.7218
Phosphodiesterase Q8WQX9 Q8WQX9_9TRYP Trypanosoma brucei 3 0.7205
Nuclear receptor subfamily 1 group I member 2 O75469 NR1I2_HUMAN Homo sapiens 3 0.7204
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7196
Amine oxidase [flavin-containing] B P27338 AOFB_HUMAN Homo sapiens 3 0.7184
Methionine aminopeptidase 2 P50579 MAP2_HUMAN Homo sapiens 3 0.7177
Pantothenate synthetase P9WIL5 PANC_MYCTU Mycobacterium tuberculosis 3 0.7166
Aminoglycoside 3'-phosphotransferase AphA1-IAB B0VD92 B0VD92_ACIBY Acinetobacter baumannii 3 0.7165
Interstitial collagenase P03956 MMP1_HUMAN Homo sapiens 3 0.7162
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase Q05603 COBT_SALTY Salmonella typhimurium 2 0.7162
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 3 0.7161
Anthocyanidin 3-O-glucosyltransferase UFGT P51094 UFOG_VITVI Vitis vinifera 4 0.7161
Cyclic AMP receptor protein Q5SID7 CRP_THET8 Thermus thermophilus 3 0.7155
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 3 0.7150
glutaryl-CoA dehydrogenase (ETF) Q3JP94 Q3JP94_BURP1 Burkholderia pseudomallei 2 0.7142
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 4 0.7136
Genome polyprotein O92972 POLG_HCVJ4 Hepatitis C virus genotype 1b 3 0.7135
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 3 0.7134
Glutathione S-transferase P P09211 GSTP1_HUMAN Homo sapiens 2 0.7125
Death-associated protein kinase 1 P53355 DAPK1_HUMAN Homo sapiens 4 0.7124
Serine hydroxymethyltransferase Q7SIB6 Q7SIB6_GEOSE Geobacillus stearothermophilus 3 0.7112
Aminoglycoside 3'-phosphotransferase AphA1-IAB B0VD92 B0VD92_ACIBY Acinetobacter baumannii 3 0.7102
Poly [ADP-ribose] polymerase tankyrase-2 Q9H2K2 TNKS2_HUMAN Homo sapiens 4 0.7096
Transcriptional enhancer factor TEF-4 Q15562 TEAD2_HUMAN Homo sapiens 3 0.7082
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.7079
4-diphosphocytidyl-2-C-methyl-D-erythritol kinase O67060 ISPE_AQUAE Aquifex aeolicus 2 0.7079
Single-stranded-DNA-specific exonuclease RecJ D0EM60 D0EM60_DEIRD Deinococcus radiodurans 2 0.7075
Genome polyprotein O92972 POLG_HCVJ4 Hepatitis C virus genotype 1b 3 0.7062
DNA ligase P43813 DNLJ_HAEIN Haemophilus influenzae 2 0.7061
Neuropilin-1 O14786 NRP1_HUMAN Homo sapiens 3 0.7060
tyrosine--tRNA ligase Q4QFJ7 Q4QFJ7_LEIMA Leishmania major 3 0.7055
Enoyl-ACP reductase Q9BJJ9 Q9BJJ9_PLAFA Plasmodium falciparum 3 0.7049
Mitogen-activated protein kinase 14 Q16539 MK14_HUMAN Homo sapiens 3 0.7047
Gag-Pol polyprotein P03367 POL_HV1BR Human immunodeficiency virus type 1 group M subtype B 3 0.7031
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7031
Poly [ADP-ribose] polymerase tankyrase-2 Q9H2K2 TNKS2_HUMAN Homo sapiens 4 0.7029
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7021
Chitinase Q54276 Q54276_SERMA Serratia marcescens 2 0.7020
Phosphatidylinositol 5-phosphate 4-kinase type-2 beta P78356 PI42B_HUMAN Homo sapiens 3 0.7020
Actin-related protein 3 P61157 ARP3_BOVIN Bos taurus 3 0.7013
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7008
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.7006
Thymidylate synthase P00469 TYSY_LACCA Lacticaseibacillus casei 2 0.7006

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